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APOLLO-ZINC04285809

 MMsINC code: MMs00058348
Type: Neutral
Formula: C15H19N4O5PS
SMILES:   S(P(OCC)(=O)NC1CC1)Cc1onc(n1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H19N4O5PS/c1-2-23-25(22,18-12-5-6-12)26-10-15-16-14(17-24-15)9-11-3-7-13(8-4-11)19(20)21/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,18,22)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=50.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.38 g/mol  logS: -4.34357  SlogP: 2.89457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529174  Sterimol/B1: 2.52671  Sterimol/B2: 3.52111  Sterimol/B3: 3.81846
  Sterimol/B4: 8.58371  Sterimol/L: 18.3026 
 
 Surface and Volume Properties
  Accessible surface: 661.224  Positive charged surface: 370.125  Negative charged surface: 291.099  Volume: 343.75
  Hydrophobic surface: 396.727  Hydrophilic surface: 264.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.